BALL::NumberOfHydrogenBondAcceptors Class Reference

#include <BALL/QSAR/simpleDescriptors.h>

Inheritance diagram for BALL::NumberOfHydrogenBondAcceptors:

Public Member Functions
Constructors and Destructors
	NumberOfHydrogenBondAcceptors ()
	NumberOfHydrogenBondAcceptors (const NumberOfHydrogenBondAcceptors &nhba)
	NumberOfHydrogenBondAcceptors (const String &expression)
virtual	~NumberOfHydrogenBondAcceptors ()
const String &	getExpression () const
void	setExpression (const String &expression)
double	compute (AtomContainer &ac)
Public Member Functions inherited from BALL::SimpleBase
	SimpleBase ()
	SimpleBase (const SimpleBase &sb)
	SimpleBase (const String &name)
	SimpleBase (const String &name, const String &unit)
virtual	~SimpleBase ()
virtual SimpleBase &	operator= (const SimpleBase &sb)
void	computeAllDescriptors (AtomContainer &ac)
void	setDataFolder (const char *folder)
Public Member Functions inherited from BALL::Descriptor
	Descriptor ()
	Descriptor (const Descriptor &descriptor)
	Descriptor (const String &name)
	Descriptor (const String &name, const String &unit)
virtual	~Descriptor ()
Descriptor &	operator= (const Descriptor &descriptor)
Processor::Result	operator() (AtomContainer &ac)
const String &	getName () const
void	setName (const String &name)
void	setUnit (const String &name)
const String &	getUnit () const
Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()
virtual bool	start ()
virtual bool	finish ()

Assignment
NumberOfHydrogenBondAcceptors &	operator= (const NumberOfHydrogenBondAcceptors &nhba)

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< ArgumentType, ResultType >
typedef ResultType	result_type
typedef ArgumentType	argument_type
typedef ArgumentType &	argument_reference
typedef const ArgumentType &	const_argument_reference
typedef ArgumentType *	argument_pointer
typedef const ArgumentType *	const_argument_pointer
bool	isValid_ (AtomContainer &ac)
void	calculate_ (AtomContainer &ac)

Detailed Description

This descriptor returns the number of hydrogen bonds acceptor atoms. If other set of atoms should be considered as hydrogen bond acceptors then this can be set via setExpression with an Expression string as parameter.

Definition at line 1097 of file simpleDescriptors.h.

Constructor & Destructor Documentation

NumberOfHydrogenBondAcceptors() [1/3]

BALL::NumberOfHydrogenBondAcceptors::NumberOfHydrogenBondAcceptors

(

)

Default constructor

NumberOfHydrogenBondAcceptors() [2/3]

BALL::NumberOfHydrogenBondAcceptors::NumberOfHydrogenBondAcceptors

(

const NumberOfHydrogenBondAcceptors &

nhba

)

Copy constructor

NumberOfHydrogenBondAcceptors() [3/3]

BALL::NumberOfHydrogenBondAcceptors::NumberOfHydrogenBondAcceptors

(

const String &

expression

)

Expression constructor

~NumberOfHydrogenBondAcceptors()

virtual BALL::NumberOfHydrogenBondAcceptors::~NumberOfHydrogenBondAcceptors ( )

virtual

Destructor

Member Function Documentation

compute()

double BALL::NumberOfHydrogenBondAcceptors::compute ( AtomContainer & ac )

virtual

Reimplemented from BALL::Descriptor.

getExpression()

const String & BALL::NumberOfHydrogenBondAcceptors::getExpression

(

)

const

Accessors

operator=()

NumberOfHydrogenBondAcceptors & BALL::NumberOfHydrogenBondAcceptors::operator=

(

const NumberOfHydrogenBondAcceptors &

nhba

)

Assignment operator

setExpression()

void BALL::NumberOfHydrogenBondAcceptors::setExpression

(

const String &

expression

)